1-{4-[3-({[(2-methoxyquinolin-3-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 636992
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1c(c(cc2c1cccc2)CNCc1c(N2CCN(C(=O)C)CC2)nccc1)OC
• Canonical SMILES: COc1nc2ccccc2cc1CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H27N5O2/c1-17(29)27-10-12-28(13-11-27)22-19(7-5-9-25-22)15-24-16-20-14-18-6-3-4-8-21(18)26-23(20)30-2/h3-9,14,24H,10-13,15-16H2,1-2H3
• InChIKey: QYAMXDACALJLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(2-methoxyquinolin-3-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(2-methoxyquinolin-3-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(2-methoxy-3-quinolinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22746602
• LogD (pH = 7.4): 1.950464
• Log P: 2.4093516
• 摩尔折射率: 117.5231 cm^3
• 极化性: 46.036755 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.23
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5